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CAS Num: 021835-00-7
SMILES : O=C(C(O)=C(C1C)C)C1
CHEM : 2-Cyclopenten-1-one, 2-hydroxy-3,4-dimethyl-
MOL FOR: C7 H10 O2
MOL WT : 126.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 253.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00152 (Modified Grain method)
VP (Pa, 25 deg C) : 0.203 (Modified Grain method)
Subcooled liquid VP: 0.00247 mm Hg (25 deg C, Mod-Grain method)
: 0.329 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3326
log Kow used: 1.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 85.986 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.65E-005 atm-m3/mole (4.71E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.586E-008 atm-m3/mole (7.687E-003 Pa-m3/mole)
VP: 0.00152 mm Hg (source: MPBPVP)
WS: 3.33E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.71 (KowWin est)
Log Kaw used: -2.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.431
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8530
Biowin2 (Non-Linear Model) : 0.8678
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0579 (weeks )
Biowin4 (Primary Survey Model) : 3.7730 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6487
Biowin6 (MITI Non-Linear Model): 0.7042
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3372
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.329 Pa (0.00247 mm Hg)
Log Koa (Koawin est ): 4.431
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E-006
Octanol/air (Koa) model: 6.62E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000329
Mackay model : 0.000728
Octanol/air (Koa) model: 5.3E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.8370 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.224 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000529 (Junge-Pankow, Mackay avg)
5.3E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.012 L/kg (MCI method)
Log Koc: 0.304 (MCI method)
Koc : 45.2 L/kg (Kow method)
Log Koc: 1.655 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.792 (BCF = 6.199 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9789 days (HL = 0.105 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.689 (BCF = 4.889)
Log BAF Arnot-Gobas method (upper trophic) = 0.689 (BAF = 4.889)
log Kow used: 1.71 (estimated)
Volatilization from Water:
Henry LC: 4.65E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.29 hours
Half-Life from Model Lake : 261 hours (10.87 days)
Removal In Wastewater Treatment:
Total removal: 4.45 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 2.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.368 1.48 1000
Water 47.9 360 1000
Soil 51.6 720 1000
Sediment 0.0917 3.24e+003 0
Persistence Time: 273 hr